ChemSpider 2D Image | 2,4-Diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-3-ium | C19H24N5O3

2,4-Diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-3-ium

  • Molecular FormulaC19H24N5O3
  • Average mass370.425 Da
  • Monoisotopic mass370.187378 Da
  • ChemSpider ID5380

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,4-Diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}chinazolin-3-ium [German] [ACD/IUPAC Name]
2,4-Diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-3-ium [ACD/IUPAC Name]
2,4-Diamino-5-méthyl-6-{[(3,4,5-triméthoxyphényl)amino]méthyl}quinazolin-3-ium [French] [ACD/IUPAC Name]
Quinazolinium, 2,4-diamino-5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]- [ACD/Index Name]
TMQ
Trimetrexate [USAN] [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 647.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.1±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 33.85
Polar Surface Area: 119 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.38
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1537 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.213E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -16.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3203
   Biowin2 (Non-Linear Model)     :   0.3429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2574
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4629
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 18.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  5.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.3110 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.723 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.35E+004
      Log Koc:  4.371 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.028 (BCF = 10.67)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.226E+014  hours   (2.594E+013 days)
    Half-Life from Model Lake : 6.792E+015  hours   (2.83E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.78e-009       0.624        1000       
   Water     17.3            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 3.75e+003 hr

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